(1H-1,3-benzodiazol-2-ylmethyl)(butan-2-yl)(3-phenylprop-2-yn-1-yl)amine

• ChemBase ID: 532584
• Molecular Formular: C21H23N3
• Molecular Mass: 317.42742
• Monoisotopic Mass: 317.18919775
• SMILES: c1(nc2c([nH]1)cccc2)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1nc2c([nH]1)cccc2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H23N3/c1-3-17(2)24(15-9-12-18-10-5-4-6-11-18)16-21-22-19-13-7-8-14-20(19)23-21/h4-8,10-11,13-14,17H,3,15-16H2,1-2H3,(H,22,23)
• InChIKey: VOAJXIZSFJAZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(butan-2-yl)(3-phenylprop-2-yn-1-yl)amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(3-phenylprop-2-yn-1-yl)sec-butylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl)sec-butyl(3-phenylprop-2-yn-1-yl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479419
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1191518
• LogD (pH = 7.4): 4.5747533
• Log P: 4.7682896
• Molar Refractivity: 96.7741 cm^3
• Polarizability: 39.51495 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.48
• LOG S: -4.34
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7